2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine

C25H31N5O2 — CID 111854734

IUPAC2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C25H31N5O2/c1-26-24(29-18-25(12-5-13-25)21-6-3-2-4-7-21)28-16-19-8-10-20(11-9-19)23(32)30-15-14-27-22(31)17-30/h2-4,6-11H,5,12-18H2,1H3,(H,27,31)(H2,26,28,29)
InChIKeyBXLTVYJHGHHQHH-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.05
Rot. Bonds6

About 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine

2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111854734) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111854734
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C25H31N5O2/c1-26-24(29-18-25(12-5-13-25)21-6-3-2-4-7-21)28-16-19-8-10-20(11-9-19)23(32)30-15-14-27-22(31)17-30/h2-4,6-11H,5,12-18H2,1H3,(H,27,31)(H2,26,28,29)
InChIKeyBXLTVYJHGHHQHH-UHFFFAOYSA-N
XLogP2.05
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111362265
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111611259
N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111855460
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
N-ethyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852452
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724339
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111949657

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (CID 111854734) is 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is C/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is BXLTVYJHGHHQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-26-24(29-18-25(12-5-13-25)21-6-3-2-4-7-21)28-16-19-8-10-20(11-9-19)23(32)30-15-14-27-22(31)17-30/h2-4,6-11H,5,12-18H2,1H3,(H,27,31)(H2,26,28,29).
What are the key properties of 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 433.56 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111854734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).